VASP Computing Density of States of YSZ: Difference between revisions

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===Result===
===Result===
[[Image:dos.jpg]]

Revision as of 23:10, 19 February 2009

INPUT

INCAR - 0 ionic relaxation step (actually it calculates 1F step) 

SYSTEM = YSZ +VAC Calculation (neutral)
ISTART = 0
ISMEAR = 0
IBRION = 2
ALGO=Normal
LREAL= Auto
NPAR = 4
NSIM = 4
NSW    =     0

POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Computing Bulk Modulus of YSZ'. 

YSZ                                     
   5.22000000000000     
     1.0000000000000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000    1.0000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    1.0000000000000000
   2   2   7
Direct
  0.0219105146249504  0.0190519762346807  0.0219105146249504
  0.4780894853750495  0.0190519762346807  0.4780894853750495
  0.4880617446449423  0.5050294793354729  0.0119382553550578
  0.0119382553550578  0.5050294793354729  0.4880617446449423
  0.2500000000000000  0.2546571637060090  0.2500000000000000
  0.7500000000000000  0.2629226662196122  0.2500000000000000
  0.2500000000000000  0.7621298800855840  0.2500000000000000
  0.7500000000000000  0.7767467540645211  0.2500000000000000
  0.2500000000000000  0.2629226662196122  0.7500000000000000
  0.7500000000000000  0.1057112044998329  0.7500000000000000
  0.2500000000000000  0.7767467540645211  0.7500000000000000

KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Computing Bulk Modulus of YSZ'.

Run VASP

Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Computing Bulk Modulus of YSZ'. 

> qsub vasp.script

Result

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